Paenialvin C (CHEBI:226912)

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CHEBI:226912 - Paenialvin C

ChEBI ID	CHEBI:226912
ChEBI Name	Paenialvin C
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C89H164N22O21
Net Charge	0
Average Mass	1878.424
Monoisotopic Mass	1877.24414
SMILES	CC(C)CC(NC(=O)C(O)CO)C(=O)N[C@H](C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N[C@@H](C(=O)N[C@H](CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)N[C@@H](C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)N[C@@H]1C(=O)NC(CC(C)C)C(=O)N[C@H](CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)OC1C)C(C)C)C(C)C
InChI	InChI=1S/C89H164N22O21/c1-45(2)36-60(106-84(127)68(114)44-113)76(119)96-54(19)72(115)101-61(37-46(3)4)77(120)104-64(40-49(9)10)80(123)110-70(53(17)18)86(129)99-58(31-27-35-95-89(93)94)75(118)102-62(38-47(5)6)78(121)105-65(41-50(11)12)81(124)109-69(52(15)16)85(128)98-57(29-22-25-33-91)74(117)103-66(42-51(13)14)82(125)111-71-55(20)132-88(131)59(30-23-26-34-92)100-73(116)56(28-21-24-32-90)97-83(126)67(43-112)108-79(122)63(39-48(7)8)107-87(71)130/h45-71,112-114H,21-44,90-92H2,1-20H3,(H,96,119)(H,97,126)(H,98,128)(H,99,129)(H,100,116)(H,101,115)(H,102,118)(H,103,117)(H,104,120)(H,105,121)(H,106,127)(H,107,130)(H,108,122)(H,109,124)(H,110,123)(H,111,125)(H4,93,94,95)/t54-,55?,56?,57?,58-,59?,60?,61?,62?,63?,64?,65?,66?,67-,68?,69-,70-,71+/m1/s1
InChIKey	KEBYERZOFUUDMO-ZDRLJBJWSA-N

Species of Metabolite	Component	Source	Comments
Paenibacillus alvei DSM 29 (ncbitaxon:1206781)	-	PubMed (29760411)

Roles Classification

Chemical Role:

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Paenialvin C (CHEBI:226912) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
6-amino-N-[1-[[(9R,15S)-3,6-bis(4-aminobutyl)-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2R)-2-[[2-(2,3-dihydroxypropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanamide

IUPAC Name

6-amino-N-[1-[[(9R,15S)-3,6-bis(4-aminobutyl)-9-(hydroxymethyl)-16-methyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[2-[[2-[[(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-[[2-[[2-[[(2R)-2-[[2-(2,3-dihydroxypropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanamide

Manual Xrefs	Databases
78445626	ChemSpider